5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 337718
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: N1(C(=O)c2sccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cccs1)SCc1ccccn1
• InChI: InChI=1S/C21H22N4OS2/c1-15-12-23-21(28-14-17-7-2-3-9-22-17)24-19(15)16-6-4-10-25(13-16)20(26)18-8-5-11-27-18/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3
• InChIKey: CTBPPLLIUVMYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]-4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-methyl-2-[(2-pyridinylmethyl)thio]-4-[1-(2-thienylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8911493
• LogD (pH = 7.4): 3.9146438
• Log P: 3.9149523
• 摩尔折射率: 114.5449 cm^3
• 极化性: 43.49368 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -6.5
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5